N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide

C24H18ClFN4O2 — CID 50826642

IUPACN-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1Cl
InChIInChI=1S/C24H18ClFN4O2/c1-32-22-10-9-20(12-21(22)25)29-23(31)16-3-2-4-19(11-16)30-24-27-13-17(14-28-24)15-5-7-18(26)8-6-15/h2-14H,1H3,(H,29,31)(H,27,28,30)
InChIKeyORZSMDHZITYABB-UHFFFAOYSA-N
MW448.89 g/mol
LogP5.94
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide

N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50826642) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50826642
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1Cl
InChIInChI=1S/C24H18ClFN4O2/c1-32-22-10-9-20(12-21(22)25)29-23(31)16-3-2-4-19(11-16)30-24-27-13-17(14-28-24)15-5-7-18(26)8-6-15/h2-14H,1H3,(H,29,31)(H,27,28,30)
InChIKeyORZSMDHZITYABB-UHFFFAOYSA-N
XLogP5.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589476
N-(3-chloro-4-methoxyphenyl)-3-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide
CID 53116939
2-(3-chloro-4-methoxyanilino)-N-(3-fluorophenyl)pyridine-4-carboxamide
CID 109177807
N-[6-(3-chloro-4-methoxyanilino)-3-pyridinyl]-4-fluorobenzamide
CID 113019095
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
2-(4-fluoroanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268538
2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267919
N-(3-bromophenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826542
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (CID 50826642) is N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ORZSMDHZITYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c1-32-22-10-9-20(12-21(22)25)29-23(31)16-3-2-4-19(11-16)30-24-27-13-17(14-28-24)15-5-7-18(26)8-6-15/h2-14H,1H3,(H,29,31)(H,27,28,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 448.89 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).